Bug #378

Gromacs 4 broken when compiled with Intel MKL

Added by Erik Brandt almost 10 years ago. Updated about 9 years ago.

Erik Lindahl
Target version:
Affected version - extra info:
Affected version:


Created an attachment (id=406)
Temperature coupling plots and run input file for the test simulation.

The simulation results from Gromacs 4 compiled with Intel MKL 9.1 are broken when using PME for the electrostatics. As a clear example, I attach two plots of the temperature coupling to 100 K in a simulation of an ice crystal for two versions of Gromacs, one compiled with fftw3 (temp-FFTW.xvg) and one with MKL (temp-MKL.xvg).

Gromacs 4 was compiled with

./configure --prefix=/opt/gromacs/4.0.7/mkl --with-fft=mkl CFLAGS=-I/opt/intel/mkl/9.1.023/include LDFLAGS=-L/opt/intel/mkl/9.1.023/lib/32

using MKL and

./configure --prefix=/opt/gromacs/4.0.7/fftw3/ --with-fft=fftw3

using FFTW3. I also attach the run input file for the ice crystal simulation (topol.tpr). I have experienced this behavior both on my own computer (x86-ia32) and on our supercomputer cluster (x86-64) with MKL 9 and 10. As additional info, the MKL Gromacs version works if not using PME.

On my own computer I have also tried compiling GROMACS with MKL using the wrapper scripts that are included with the INTEL MKL distribution (i.e. still using the -with-fft=fftw3 flag) and this also works on the same simulation as described here.

bugzilla-mkl.tar.gz (27.4 KB) bugzilla-mkl.tar.gz Temperature coupling plots and run input file for the test simulation. Erik Brandt, 12/07/2009 05:21 PM


#1 Updated by David van der Spoel over 9 years ago

I can not reproduce this with the latest git development code. Ran with MKL in Linkoping and without on my mac, I get the same results for temperature and energies. Have not tried it with 4.0.7 though, and this was with MKL 10.0.4 (I believe they are at version 11 already though).

[neolith1:~] % ldd `which mdrun` => /software/intel/cce/10.1.017/lib/ (0x00002aca639ed000) => /lib64/ (0x0000003ab6200000) => /lib64/ (0x0000003abaa00000)
/software/intel/mkl/ (0x00002aca63b70000)
/software/intel/mkl/ (0x00002aca63e85000)
/software/intel/mkl/ (0x00002aca64370000) => /opt/scali/lib64/ (0x00002aca64556000) => /software/intel/cce/10.1.017/lib/ (0x00002aca64915000) => /software/intel/cce/10.1.017/lib/ (0x00002aca64c79000) => /lib64/ (0x0000003ab5a00000) => /software/intel/cce/10.1.017/lib/ (0x00002aca64e05000) => /lib64/ (0x0000003ab6a00000) => /lib64/ (0x0000003ab5600000) => /lib64/ (0x0000003ab5e00000)
/lib64/ (0x0000003ab5200000)

#2 Updated by David van der Spoel about 9 years ago

Can not reproduce this one.

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